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Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K
The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC si...
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| Language: | English |
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Інститут фізики конденсованих систем НАН України
2007
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| Series: | Condensed Matter Physics |
| Online Access: | http://dspace.nbuv.gov.ua/handle/123456789/118706 |
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irk-123456789-1187062017-06-01T03:05:47Z Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K Janeček, J. Krienke, H. Schmeer, G. The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters are in good agreement with the experimental values as well as with the results from GEMC simulations. In contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on the structural properties of the interphase between the two phases. The values of the vaporization enthalpy and the vapor pressure very well satisfy the Clausius-Clapeyron equation. Метод неоднорiдного Монте Карло (МК) використовується для вивчення мiжфазної границi парарiдина бензину в широкiй областi температур. Отриманi значення параметрiв для рiвноваги парарiдина добре узгоджуються з експериментальними значеннями, а також з результатами моделювання методом МК у великому канонiчному ансамблi (GEMC). На вiдмiну вiд GEMC, метод неоднорiдного МС дає в межах комiрки моделювання також iнформацiю про структурнi властивостi мiжфазної границi. Отриманi значення для ентальпiї пароутворення i тиску насиченої пари дуже добре задовiльняють рiвняння Клаузiса-Клапейрона. 2007 Article Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K / J. Janeček, H. Krienke, G. Schmeer // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 415-423. — Бібліогр.: 37 назв. — англ. 1607-324X PACS: 64.70.Fx, 02.70.Tt DOI:10.5488/CMP.10.3.415 http://dspace.nbuv.gov.ua/handle/123456789/118706 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
The inhomogeneous Monte Carlo technique is used in studying the vapor-liquid interface of benzene in a
broad range of temperatures using the TraPPE potential field. The obtained values of the VLE parameters
are in good agreement with the experimental values as well as with the results from GEMC simulations. In
contrast to the GEMC, within one simulation box the inhomogeneous MC technique also yields information on
the structural properties of the interphase between the two phases. The values of the vaporization enthalpy
and the vapor pressure very well satisfy the Clausius-Clapeyron equation. |
| format |
Article |
| author |
Janeček, J. Krienke, H. Schmeer, G. |
| spellingShingle |
Janeček, J. Krienke, H. Schmeer, G. Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K Condensed Matter Physics |
| author_facet |
Janeček, J. Krienke, H. Schmeer, G. |
| author_sort |
Janeček, J. |
| title |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K |
| title_short |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K |
| title_full |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K |
| title_fullStr |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K |
| title_full_unstemmed |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K |
| title_sort |
inhomogeneous monte carlo simulation of the vapor-liquid equilibrium of benzene between 300 k and 530 k |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2007 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/118706 |
| citation_txt |
Inhomogeneous Monte Carlo simulation of the vapor-liquid equilibrium of benzene between 300 K and 530 K / J. Janeček, H. Krienke, G. Schmeer // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 415-423. — Бібліогр.: 37 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
AT janecekj inhomogeneousmontecarlosimulationofthevaporliquidequilibriumofbenzenebetween300kand530k AT krienkeh inhomogeneousmontecarlosimulationofthevaporliquidequilibriumofbenzenebetween300kand530k AT schmeerg inhomogeneousmontecarlosimulationofthevaporliquidequilibriumofbenzenebetween300kand530k |
| first_indexed |
2023-10-18T20:32:45Z |
| last_indexed |
2023-10-18T20:32:45Z |
| _version_ |
1796150476403638272 |